4872-0704 Screening compound: 2-{3,4,4-trichloro-1-[(4-methylphenyl)sulfanyl]-2-nitrobuta-1,3-dien-1-yl}-1,2,3,4-tetrahydroisoquinoline

4872-0704 Screening compound: 2-{3,4,4-trichloro-1-[(4-methylphenyl)sulfanyl]-2-nitrobuta-1,3-dien-1-yl}-1,2,3,4-tetrahydroisoquinoline
4872-0704 Screening compound: 2-{3,4,4-trichloro-1-[(4-methylphenyl)sulfanyl]-2-nitrobuta-1,3-dien-1-yl}-1,2,3,4-tetrahydroisoquinoline alternative view

Chemical Structure Depiction of ChemDiv screening compound 4872-0704
2-{3,4,4-trichloro-1-[(4-methylphenyl)sulfanyl]-2-nitrobuta-1,3-dien-1-yl}-1,2,3,4-tetrahydroisoquinoline

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

4872-0704

Molecular Formula

C20H17Cl3N2O2S (C20 H17 Cl3 N2 O2 S)

Compound Name

2-{3,4,4-trichloro-1-[(4-methylphenyl)sulfanyl]-2-nitrobuta-1,3-dien-1-yl}-1,2,3,4-tetrahydroisoquinoline

IUPAC name

2-{344-trichloro-1-[(4-methylphenyl)sulfanyl]-2-nitrobuta-13-dien-1-yl}-1234-tetrahydroisoquinoline

SMILES

Cc(cc1)ccc1SC(N(CC1)Cc2c1cccc2)=C(C(Cl)=C(Cl)Cl)[N+]([O-])=O

InChI

InChI=1S/C20H17Cl3N2O2S/c1-13-6-8-16(9-7-13)28-20(18(25(26)27)17(21)19(22)23)24-11-10-14-4-2-3-5-15(14)12-24/h2-9H,10-12H2,1H3

InChI Key

MWUNHYWVLHJBRH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03827099

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

455.79

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

7.444

Distribution Coefficient, logD

7.444

Water Solubility, LogSw

-6.49

Polar Surface Area

35.961

Acid Dissociation Constant (pKa)

26.07

Base Dissociation Constant (pKb)

-2.62

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

References: we are preparing a list of scientific research reports with 4872-0704 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4872-0704?
Check Price and Availability of 4872-0704, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4872-0704 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4872-0704
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4872-0704
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 4872-0704 available by request